6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one

C13H15ClN2O2 — CID 168640525

IUPAC6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(NCC(O)CCl)ccc2[nH]1
InChIInChI=1S/C13H15ClN2O2/c1-8-4-13(18)11-5-9(2-3-12(11)16-8)15-7-10(17)6-14/h2-5,10,15,17H,6-7H2,1H3,(H,16,18)
InChIKeyWKBMVSHLRXIHNK-UHFFFAOYSA-N
MW266.73 g/mol
LogP1.85
Rot. Bonds4

About 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one

6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one (PubChem CID 168640525) has the molecular formula C13H15ClN2O2 and a molecular weight of 266.73 g/mol. Its IUPAC name is 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
PubChem CID168640525
Molecular FormulaC13H15ClN2O2
Molecular Weight266.73 g/mol
Exact Mass266.08
IUPAC Name6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one
SMILESCc1cc(=O)c2cc(NCC(O)CCl)ccc2[nH]1
InChIInChI=1S/C13H15ClN2O2/c1-8-4-13(18)11-5-9(2-3-12(11)16-8)15-7-10(17)6-14/h2-5,10,15,17H,6-7H2,1H3,(H,16,18)
InChIKeyWKBMVSHLRXIHNK-UHFFFAOYSA-N
XLogP1.85
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-[(2,3-dimethyl-1H-indol-5-yl)amino]propan-2-ol
CID 168638013
6-(3-chloro-1,2-dihydroxypropyl)-2-methyl-1H-quinolin-4-one
CID 171862869
N-(4-chlorophenyl)-2-methyl-4-oxo-1H-quinoline-6-carboxamide
CID 29204953
N-(2-methyl-4-oxo-1H-quinolin-6-yl)-2-phenoxyacetamide
CID 39848963
4-methoxy-N-(2-methyl-4-oxo-1H-quinolin-6-yl)benzamide
CID 39849013
6-(4-chlorobut-1-ynyl)-2-methyl-1H-quinolin-4-one
CID 170468512
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168640091
1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol
CID 168638664
1-chloro-3-[[2-(2-methylpropyl)-3H-benzimidazol-5-yl]amino]propan-2-ol
CID 168639641
5-[(3-chloro-2-hydroxypropyl)amino]-1,1-dioxo-1,2-benzothiazol-3-one
CID 168640321
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one?
The IUPAC name of 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one (CID 168640525) is 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one.
What is the SMILES notation for 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one?
The canonical SMILES for 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one is Cc1cc(=O)c2cc(NCC(O)CCl)ccc2[nH]1.
What is the InChIKey of 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one?
The InChIKey is WKBMVSHLRXIHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2/c1-8-4-13(18)11-5-9(2-3-12(11)16-8)15-7-10(17)6-14/h2-5,10,15,17H,6-7H2,1H3,(H,16,18).
What are the key properties of 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one?
6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one has a molecular weight of 266.73 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-hydroxypropyl)amino]-2-methyl-1H-quinolin-4-one is sourced from PubChem (CID 168640525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).